Public Member Functions | |
| procedure, public | construct => construct_core |
| procedure(generic_ecp), deferred | parse_ecp |
| procedure(generic_input), deferred | parse_input |
| procedure(generic_energy), deferred | modify_target_energies |
| procedure, public | modify_ecp_diagonal |
| procedure, public | modify_ecp_diagonal_l2 |
Public Attributes | |
| real(wp), dimension(:,:), allocatable | target_energies |
| real(wp) | l2_ecp_deficit |
| integer | num_target_sym |
| integer, dimension(:), allocatable | num_target_per_symmetries |
| integer, dimension(:), allocatable | spatial_symmetry |
| integer, dimension(:), allocatable | spin_symmetry |
| real(wp) | ground_energy |
Detailed Description
Definition at line 36 of file BaseCorePotential_module.f90.
Member Function/Subroutine Documentation
◆ construct()
| procedure, public basecorepotential_module::basecorepotential::construct |
Definition at line 45 of file BaseCorePotential_module.f90.
◆ modify_ecp_diagonal()
| procedure, public basecorepotential_module::basecorepotential::modify_ecp_diagonal |
Definition at line 49 of file BaseCorePotential_module.f90.
◆ modify_ecp_diagonal_l2()
| procedure, public basecorepotential_module::basecorepotential::modify_ecp_diagonal_l2 |
Definition at line 50 of file BaseCorePotential_module.f90.
◆ modify_target_energies()
| procedure(generic_energy), deferred basecorepotential_module::basecorepotential::modify_target_energies |
Definition at line 48 of file BaseCorePotential_module.f90.
◆ parse_ecp()
| procedure(generic_ecp), deferred basecorepotential_module::basecorepotential::parse_ecp |
Definition at line 46 of file BaseCorePotential_module.f90.
◆ parse_input()
| procedure(generic_input), deferred basecorepotential_module::basecorepotential::parse_input |
Definition at line 47 of file BaseCorePotential_module.f90.
Member Data Documentation
◆ ground_energy
| real(wp) basecorepotential_module::basecorepotential::ground_energy |
Definition at line 43 of file BaseCorePotential_module.f90.
◆ l2_ecp_deficit
| real(wp) basecorepotential_module::basecorepotential::l2_ecp_deficit |
Definition at line 38 of file BaseCorePotential_module.f90.
◆ num_target_per_symmetries
| integer, dimension(:), allocatable basecorepotential_module::basecorepotential::num_target_per_symmetries |
Definition at line 40 of file BaseCorePotential_module.f90.
◆ num_target_sym
| integer basecorepotential_module::basecorepotential::num_target_sym |
Definition at line 39 of file BaseCorePotential_module.f90.
◆ spatial_symmetry
| integer, dimension(:), allocatable basecorepotential_module::basecorepotential::spatial_symmetry |
Definition at line 41 of file BaseCorePotential_module.f90.
◆ spin_symmetry
| integer, dimension(:), allocatable basecorepotential_module::basecorepotential::spin_symmetry |
Definition at line 42 of file BaseCorePotential_module.f90.
◆ target_energies
| real(wp), dimension(:,:), allocatable basecorepotential_module::basecorepotential::target_energies |
Definition at line 37 of file BaseCorePotential_module.f90.
The documentation for this type was generated from the following file:
- /home/jakub/Dokumenty/codes/ukrmol-in-git/source/mpi-ci-diag/Modules/CorePotentials/BaseCorePotential_module.f90
